CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-659.50	2.50	kJ mol^-1	Gurvich
Hfg(0K)	-656.08	2.50	kJ mol^-1	Gurvich
Entropy (298.15K)	300.12		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	16.33		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	80.46		J K^-1 mol^-1	Gurvich

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A_g	1872		Shim
2	A_g	778		Shim
3	A_g	394		Shim
4	A_u	190		Shim
5	B_1u	1186		Shim
6	B_1u	558		Shim
7	B_2g	508		Shim
8	B_2u	1337		Shim
9	B_2u	218		Shim
10	B_3g	1340		Shim
11	B_3g	551		Shim
12	B_3u	406		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.311		1	2			1976Hellwege(II/7)
rCF	1.319		1	3			1976Hellwege(II/7)
aCCF	123.8		1	2	5		1976Hellwege(II/7)
aFCF	112.4		3	1	4		1976Hellwege(II/7)	by symmetry

Atom	y (Å)	z (Å)
C1	0.0000	0.6555
C2	0.0000	-0.6555
F3	1.0961	1.3893
F4	-1.0961	1.3893
F5	-1.0961	-1.3893
F6	1.0961	-1.3893

	C1	C2	F3	F4	F5	F6
C1		1.3110	1.3190	1.3190	2.3200	2.3200
C2	1.3110		2.3200	2.3200	1.3190	1.3190
F3	1.3190	2.3200		2.1921	3.5391	2.7785
F4	1.3190	2.3200	2.1921		2.7785	3.5391
F5	2.3200	1.3190	3.5391	2.7785		2.1921
F6	2.3200	1.3190	2.7785	3.5391	2.1921

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	123.800	C1	C2	F6	123.800
C2	C1	F3	123.800	C2	C1	F4	123.800
F3	C1	F4	112.400	F5	C2	F6	112.400

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_g	D_2h	True				0.000	NSRDS-NBS10		D_2h	0	2

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C=C	1
C-F	4

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Experimental data for C2F4+ (Tetrafluoroethylene cation)

Experimental data for C₂F₄⁺ (Tetrafluoroethylene cation)